2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

C16H17ClFN3O5S — CID 56517370

IUPAC2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC1(c2ccc(F)cc2Cl)NC(=O)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C16H17ClFN3O5S/c1-16(11-3-2-9(18)6-12(11)17)14(23)21(15(24)20-16)7-13(22)19-10-4-5-27(25,26)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,19,22)(H,20,24)
InChIKeyVRKBWKCFMHJTGL-UHFFFAOYSA-N
MW417.85 g/mol
LogP0.55
Rot. Bonds4

About 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 56517370) has the molecular formula C16H17ClFN3O5S and a molecular weight of 417.85 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID56517370
Molecular FormulaC16H17ClFN3O5S
Molecular Weight417.85 g/mol
Exact Mass417.06
IUPAC Name2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC1(c2ccc(F)cc2Cl)NC(=O)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C16H17ClFN3O5S/c1-16(11-3-2-9(18)6-12(11)17)14(23)21(15(24)20-16)7-13(22)19-10-4-5-27(25,26)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,19,22)(H,20,24)
InChIKeyVRKBWKCFMHJTGL-UHFFFAOYSA-N
XLogP0.55
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 56517370) is 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is CC1(c2ccc(F)cc2Cl)NC(=O)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is VRKBWKCFMHJTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O5S/c1-16(11-3-2-9(18)6-12(11)17)14(23)21(15(24)20-16)7-13(22)19-10-4-5-27(25,26)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,19,22)(H,20,24).
What are the key properties of 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 417.85 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 56517370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).